ethyl 5-(3,4-dimethylphenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 239924
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(n[nH]c(c1)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N2O2/c1-4-18-14(17)13-8-12(15-16-13)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: ZHFCMOOUQWYSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3,4-dimethylphenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3,4-dimethylphenyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-(3,4-dimethylphenyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD07364374
• PubChem SID: 164295834
• PubChem CID: 16637167

CALCULATED PROPERTIES

• Acid pKa: 9.32453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4175706
• LogD (pH = 7.4): 3.412624
• Log P: 3.4176342
• Molar Refractivity: 71.2434 cm^3
• Polarizability: 27.886908 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.193

Product Information

• Purity: 95%